Choi, Heechae Lee, Minho Kim, Seungchul Lee, Kwang-Ryeol Chung, Yong-Chae 2024-01-20T09:01:15Z 2024-01-20T09:01:15Z 2021-09-02 2014-09-14 1477-9226 https://pubs.kist.re.kr/handle/201004/126349 Adsorptions of gas molecules were found to alter the directions and magnitudes of magnetic moments of transition metal (Co, Fe) atoms adsorbed on graphene. Using first-principles calculations, we demonstrated that magnetism of surface atoms can be used to identify the kind of existing gas molecules via spin-reorientation and/or demagnetizations caused by the reconfigurations of 3d electron energy levels of Co and Fe. We suggest for the first time that magnetic properties of transition metal-embedded nanostructures can be used in highly selective gas-sensing applications. English ROYAL SOC CHEMISTRY GENERALIZED GRADIENT APPROXIMATION GRAPHENE ANISOTROPY ADSORPTION EXCHANGE SURFACES Detecting gas molecules via atomic magnetization Article 10.1039/c4dt01401d 1 DALTON TRANSACTIONS, v.43, no.34, pp.13070 - 13075 DALTON TRANSACTIONS 43 34 13070 13075 scie scopus 000341064100031 2-s2.0-84905748486 Chemistry, Inorganic & Nuclear Chemistry Article GENERALIZED GRADIENT APPROXIMATION GRAPHENE ANISOTROPY ADSORPTION EXCHANGE SURFACES Gas sensor magnetization Density Functional Theory ab initio magnetic anisotropy